(5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione

C31H30N2O5 — CID 1494623

IUPAC(5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccc(OCC)cc2)cc1
InChIInChI=1S/C31H30N2O5/c1-3-37-23-13-9-20(10-14-23)28-27(29(34)21-11-15-24(16-12-21)38-4-2)30(35)31(36)33(28)18-17-22-19-32-26-8-6-5-7-25(22)26/h5-16,19,28,32,34H,3-4,17-18H2,1-2H3/t28-/m1/s1
InChIKeyNSRTXXNNYYAKMB-MUUNZHRXSA-N
MW510.59 g/mol
LogP5.63
Rot. Bonds9

About (5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione

(5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione (PubChem CID 1494623) has the molecular formula C31H30N2O5 and a molecular weight of 510.59 g/mol. Its IUPAC name is (5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
PubChem CID1494623
Molecular FormulaC31H30N2O5
Molecular Weight510.59 g/mol
Exact Mass510.22
IUPAC Name(5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccc(OCC)cc2)cc1
InChIInChI=1S/C31H30N2O5/c1-3-37-23-13-9-20(10-14-23)28-27(29(34)21-11-15-24(16-12-21)38-4-2)30(35)31(36)33(28)18-17-22-19-32-26-8-6-5-7-25(22)26/h5-16,19,28,32,34H,3-4,17-18H2,1-2H3/t28-/m1/s1
InChIKeyNSRTXXNNYYAKMB-MUUNZHRXSA-N
XLogP5.63
TPSA91.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 1497505
(4Z)-5-(4-tert-butylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 17038464
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 17038474
(4Z)-5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 17039070
(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 1494629
4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 3565815
(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 1497523
(4E)-5-(2,4-dichlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 6023866
methyl 4-[(3Z)-3-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 17038288
methyl 4-[(2S)-3-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 1496621
(4Z)-5-(2,5-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 17038467
(4E)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 108690647

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?
The IUPAC name of (5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione (CID 1494623) is (5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione is CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccc(OCC)cc2)cc1.
What is the InChIKey of (5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?
The InChIKey is NSRTXXNNYYAKMB-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H30N2O5/c1-3-37-23-13-9-20(10-14-23)28-27(29(34)21-11-15-24(16-12-21)38-4-2)30(35)31(36)33(28)18-17-22-19-32-26-8-6-5-7-25(22)26/h5-16,19,28,32,34H,3-4,17-18H2,1-2H3/t28-/m1/s1.
What are the key properties of (5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?
(5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione has a molecular weight of 510.59 g/mol, XLogP of 5.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 1494623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).